N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide

C20H29N5O3 — CID 70213565

IUPACN-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(OC(C)C)cc(OCCN3CCCC3)cc2[nH]1
InChIInChI=1S/C20H29N5O3/c1-13(2)28-18-11-14(27-9-8-25-6-4-5-7-25)10-16-15(18)12-17(23-16)19(26)24-20(21)22-3/h10-13,23H,4-9H2,1-3H3,(H3,21,22,24,26)
InChIKeyPEKWWJYZSCPPRG-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.10
Rot. Bonds7

About N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide

N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide (PubChem CID 70213565) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide
PubChem CID70213565
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(OC(C)C)cc(OCCN3CCCC3)cc2[nH]1
InChIInChI=1S/C20H29N5O3/c1-13(2)28-18-11-14(27-9-8-25-6-4-5-7-25)10-16-15(18)12-17(23-16)19(26)24-20(21)22-3/h10-13,23H,4-9H2,1-3H3,(H3,21,22,24,26)
InChIKeyPEKWWJYZSCPPRG-UHFFFAOYSA-N
XLogP2.10
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide
CID 160589757
2-piperidin-1-ylethyl 4,6-di(propan-2-yloxy)-1H-indole-2-carboxylate
CID 156634349
7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride
CID 70216450
2-morpholin-4-ylethyl 6-phenylmethoxy-4-propan-2-yloxy-1H-indole-2-carboxylate
CID 156634339
6-ethoxy-4-propan-2-yloxy-1H-indole-2-carboxylic acid;N-methylmethanamine
CID 175135260
2-morpholin-4-ylethyl 6-cyclohexyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate
CID 156634217
2-morpholin-4-ylethyl 6-piperidin-1-yl-4-propan-2-yloxy-1H-indole-2-carboxylate
CID 156634200
2-piperidin-1-ylethyl 4-morpholin-4-yl-6-propan-2-yloxy-1H-indole-2-carboxylate
CID 156634225
7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide
CID 161322387
2-morpholin-4-ylethyl 4-cyclohexyloxy-6-propan-2-yloxy-1H-indole-2-carboxylate
CID 156634424
4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213801
3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469

Frequently Asked Questions

What is the IUPAC name of N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide (CID 70213565) is N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(OC(C)C)cc(OCCN3CCCC3)cc2[nH]1.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide?
The InChIKey is PEKWWJYZSCPPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13(2)28-18-11-14(27-9-8-25-6-4-5-7-25)10-16-15(18)12-17(23-16)19(26)24-20(21)22-3/h10-13,23H,4-9H2,1-3H3,(H3,21,22,24,26).
What are the key properties of N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide?
N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 70213565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).