5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

About 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4600781) has the molecular formula C31H34IN3O7 and a molecular weight of 687.53 g/mol. Its IUPAC name is 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
PubChem CID	4600781
Molecular Formula	C31H34IN3O7
Molecular Weight	687.53 g/mol
Exact Mass	687.14
IUPAC Name	5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILES	COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)C2CC2)C1O
InChI	InChI=1S/C31H34IN3O7/c1-41-27-13-18(17-37)12-23(32)29(27)42-26-16-21(30(39)33-9-11-36)15-25(28(26)38)35(31(40)19-6-7-19)10-8-22-14-20-4-2-3-5-24(20)34-22/h2-5,12-14,16-17,19,25-26,28,34,36,38H,6-11,15H2,1H3,(H,33,39)
InChIKey	NTKOBHYVTJMRLS-UHFFFAOYSA-N
XLogP	2.99
TPSA	141.19 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.53
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4600781) is 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cc3ccccc3[nH]2)C(=O)C2CC2)C1O.

What is the InChIKey of 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is NTKOBHYVTJMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34IN3O7/c1-41-27-13-18(17-37)12-23(32)29(27)42-26-16-21(30(39)33-9-11-36)15-25(28(26)38)35(31(40)19-6-7-19)10-8-22-14-20-4-2-3-5-24(20)34-22/h2-5,12-14,16-17,19,25-26,28,34,36,38H,6-11,15H2,1H3,(H,33,39).

What are the key properties of 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 687.53 g/mol, XLogP of 2.99, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclopropanecarbonyl-[2-(1H-indol-2-yl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4600781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).