bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide

C60H78Br5N9O8S — CID 172916807

IUPACbromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide
SMILESC/N=C(/Cc1c[nH]c2ccccc12)C(=O)NCCSC.CBr.CBr.CBr.CBr.CCOC(=O)/C(CBr)=N\O.CCOC(=O)/C(Cc1c[nH]c2ccccc12)=N\C.CCOC(=O)/C(Cc1c[nH]c2ccccc12)=N\C.c1ccc2[nH]ccc2c1
InChIInChI=1S/C15H19N3OS.2C14H16N2O2.C8H7N.C5H8BrNO3.4CH3Br/c1-16-14(15(19)17-7-8-20-2)9-11-10-18-13-6-4-3-5-12(11)13;2*1-3-18-14(17)13(15-2)8-10-9-16-12-7-5-4-6-11(10)12;1-2-4-8-7(3-1)5-6-9-8;1-2-10-5(8)4(3-6)7-9;4*1-2/h3-6,10,18H,7-9H2,1-2H3,(H,17,19);2*4-7,9,16H,3,8H2,1-2H3;1-6,9H;9H,2-3H2,1H3;4*1H3/b16-14-;2*15-13-;;7-4-;;;;
InChIKeyNOPAABGZAYQPLG-WOTFCZLSSA-N
MW1484.93 g/mol
LogP13.94
Rot. Bonds17

About bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide

bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide (PubChem CID 172916807) has the molecular formula C60H78Br5N9O8S and a molecular weight of 1484.93 g/mol. Its IUPAC name is bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide.

Molecular Properties

Compound Namebromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide
PubChem CID172916807
Molecular FormulaC60H78Br5N9O8S
Molecular Weight1484.93 g/mol
Exact Mass1479.16
IUPAC Namebromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide
SMILESC/N=C(/Cc1c[nH]c2ccccc12)C(=O)NCCSC.CBr.CBr.CBr.CBr.CCOC(=O)/C(CBr)=N\O.CCOC(=O)/C(Cc1c[nH]c2ccccc12)=N\C.CCOC(=O)/C(Cc1c[nH]c2ccccc12)=N\C.c1ccc2[nH]ccc2c1
InChIInChI=1S/C15H19N3OS.2C14H16N2O2.C8H7N.C5H8BrNO3.4CH3Br/c1-16-14(15(19)17-7-8-20-2)9-11-10-18-13-6-4-3-5-12(11)13;2*1-3-18-14(17)13(15-2)8-10-9-16-12-7-5-4-6-11(10)12;1-2-4-8-7(3-1)5-6-9-8;1-2-10-5(8)4(3-6)7-9;4*1-2/h3-6,10,18H,7-9H2,1-2H3,(H,17,19);2*4-7,9,16H,3,8H2,1-2H3;1-6,9H;9H,2-3H2,1H3;4*1H3/b16-14-;2*15-13-;;7-4-;;;;
InChIKeyNOPAABGZAYQPLG-WOTFCZLSSA-N
XLogP13.94
TPSA240.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001484.93
LogP ≤ 513.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 381617
2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 155519445
H-Trp-Lys-Lys-Trp-Leu-Trp-Ala-Lys-Trp-OH
CID 44272715
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71588772
Cys-Lys-Trp-Ala-Lys-Trp-Ala-Trp
CID 134827100
L-phenylalanyl-L-tryptophan 0.75-hydrate
CID 139059821
H-Trp-Trp-Trp-Trp-OH
CID 10305941
CID 69505316
CID 69505316
tetrakis((2S)-2-amino-3-(1H-indol-3-yl)propanoate);germanium(4+)
CID 91866780
[(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate
CID 142492786
2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate
CID 146458095
tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)
CID 157481600

Frequently Asked Questions

What is the IUPAC name of bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide?
The IUPAC name of bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide (CID 172916807) is bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide.
What is the SMILES notation for bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide?
The canonical SMILES for bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide is C/N=C(/Cc1c[nH]c2ccccc12)C(=O)NCCSC.CBr.CBr.CBr.CBr.CCOC(=O)/C(CBr)=N\O.CCOC(=O)/C(Cc1c[nH]c2ccccc12)=N\C.CCOC(=O)/C(Cc1c[nH]c2ccccc12)=N\C.c1ccc2[nH]ccc2c1.
What is the InChIKey of bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide?
The InChIKey is NOPAABGZAYQPLG-WOTFCZLSSA-N. The full InChI is InChI=1S/C15H19N3OS.2C14H16N2O2.C8H7N.C5H8BrNO3.4CH3Br/c1-16-14(15(19)17-7-8-20-2)9-11-10-18-13-6-4-3-5-12(11)13;2*1-3-18-14(17)13(15-2)8-10-9-16-12-7-5-4-6-11(10)12;1-2-4-8-7(3-1)5-6-9-8;1-2-10-5(8)4(3-6)7-9;4*1-2/h3-6,10,18H,7-9H2,1-2H3,(H,17,19);2*4-7,9,16H,3,8H2,1-2H3;1-6,9H;9H,2-3H2,1H3;4*1H3/b16-14-;2*15-13-;;7-4-;;;;.
What are the key properties of bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide?
bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide has a molecular weight of 1484.93 g/mol, XLogP of 13.94, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;ethyl (2E)-3-bromo-2-hydroxyiminopropanoate;bis(ethyl 3-(1H-indol-3-yl)-2-methyliminopropanoate);1H-indole;3-(1H-indol-3-yl)-2-methylimino-N-(2-methylsulfanylethyl)propanamide is sourced from PubChem (CID 172916807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).