benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate

C25H31N3O4 — CID 139809915

IUPACbenzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate
SMILESCCN(CC)C(=O)COc1cccc2c(C[C@@H](C)NC(=O)OCc3ccccc3)c[nH]c12
InChIInChI=1S/C25H31N3O4/c1-4-28(5-2)23(29)17-31-22-13-9-12-21-20(15-26-24(21)22)14-18(3)27-25(30)32-16-19-10-7-6-8-11-19/h6-13,15,18,26H,4-5,14,16-17H2,1-3H3,(H,27,30)/t18-/m1/s1
InChIKeyFRDKDQYSDYZNSJ-GOSISDBHSA-N
MW437.54 g/mol
LogP4.27
Rot. Bonds10

About benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate

benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate (PubChem CID 139809915) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate
PubChem CID139809915
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namebenzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate
SMILESCCN(CC)C(=O)COc1cccc2c(C[C@@H](C)NC(=O)OCc3ccccc3)c[nH]c12
InChIInChI=1S/C25H31N3O4/c1-4-28(5-2)23(29)17-31-22-13-9-12-21-20(15-26-24(21)22)14-18(3)27-25(30)32-16-19-10-7-6-8-11-19/h6-13,15,18,26H,4-5,14,16-17H2,1-3H3,(H,27,30)/t18-/m1/s1
InChIKeyFRDKDQYSDYZNSJ-GOSISDBHSA-N
XLogP4.27
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate
CID 12045561
2-[[3-[(2S)-2-aminopropyl]-1H-indol-7-yl]oxy]-N,N-diethylacetamide
CID 139809913
2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309430
(2R)-2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 94021274
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
2-[[3-[(2R)-2-[[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]-N,N-diethylacetamide
CID 15605735
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
N,N-diethyl-2-[[3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]acetamide
CID 69459178
(2R)-3-(7-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11510987
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
1-(7-hydroxy-1H-indol-3-yl)propan-2-ylcarbamic acid
CID 22014780
ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135395667

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate (CID 139809915) is benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate is CCN(CC)C(=O)COc1cccc2c(C[C@@H](C)NC(=O)OCc3ccccc3)c[nH]c12.
What is the InChIKey of benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate?
The InChIKey is FRDKDQYSDYZNSJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-4-28(5-2)23(29)17-31-22-13-9-12-21-20(15-26-24(21)22)14-18(3)27-25(30)32-16-19-10-7-6-8-11-19/h6-13,15,18,26H,4-5,14,16-17H2,1-3H3,(H,27,30)/t18-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate?
benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 139809915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).