N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide

C45H45N5O4 — CID 121363024

About N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide (PubChem CID 121363024) has the molecular formula C45H45N5O4 and a molecular weight of 719.89 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide
• PubChem CID: 121363024
• Molecular Formula: C45H45N5O4
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.35
• IUPAC Name: N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1CN1CCOCC1)CCC2
• InChI: InChI=1S/C45H45N5O4/c1-30-22-36(44(52)50(37-10-13-40(51)14-11-37)38-12-15-42-34(24-38)16-17-46(42)2)28-48(30)43-26-33-9-5-8-32(33)25-41(43)45(53)49-27-35-7-4-3-6-31(35)23-39(49)29-47-18-20-54-21-19-47/h3-4,6-7,10-17,22,24-26,28,39,51H,5,8-9,18-21,23,27,29H2,1-2H3/t39-/m0/s1
• InChIKey: IJMSMLNJQFSRAQ-KDXMTYKHSA-N
• XLogP: 7.35
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide (CID 121363024) is N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide is Cc1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3C)c2)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1CN1CCOCC1)CCC2.

What is the InChIKey of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide?

The InChIKey is IJMSMLNJQFSRAQ-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H45N5O4/c1-30-22-36(44(52)50(37-10-13-40(51)14-11-37)38-12-15-42-34(24-38)16-17-46(42)2)28-48(30)43-26-33-9-5-8-32(33)25-41(43)45(53)49-27-35-7-4-3-6-31(35)23-39(49)29-47-18-20-54-21-19-47/h3-4,6-7,10-17,22,24-26,28,39,51H,5,8-9,18-21,23,27,29H2,1-2H3/t39-/m0/s1.

What are the key properties of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide?

N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide has a molecular weight of 719.89 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylindol-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1H-inden-5-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 121363024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).