(1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate

C47H46Cl2N6O5 — CID 174537458

IUPAC(1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate
SMILESNC1(COC(=O)c2ccc3[nH]c(-c4ccc(Cl)c5c4C(C(=O)C4NCc6c(Cl)ccc(-c7cc8cc(C(=O)OCC9(N)CCCC9)ccc8[nH]7)c64)NC5)cc3c2)CCCC1
InChIInChI=1S/C47H46Cl2N6O5/c48-33-9-7-29(37-19-27-17-25(5-11-35(27)54-37)44(57)59-23-46(50)13-1-2-14-46)39-31(33)21-52-41(39)43(56)42-40-30(8-10-34(49)32(40)22-53-42)38-20-28-18-26(6-12-36(28)55-38)45(58)60-24-47(51)15-3-4-16-47/h5-12,17-20,41-42,52-55H,1-4,13-16,21-24,50-51H2
InChIKeyKZPYXASVUZSBHP-UHFFFAOYSA-N
MW845.83 g/mol
LogP8.70
Rot. Bonds10

About (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate

(1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate (PubChem CID 174537458) has the molecular formula C47H46Cl2N6O5 and a molecular weight of 845.83 g/mol. Its IUPAC name is (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Name(1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate
PubChem CID174537458
Molecular FormulaC47H46Cl2N6O5
Molecular Weight845.83 g/mol
Exact Mass844.29
IUPAC Name(1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate
SMILESNC1(COC(=O)c2ccc3[nH]c(-c4ccc(Cl)c5c4C(C(=O)C4NCc6c(Cl)ccc(-c7cc8cc(C(=O)OCC9(N)CCCC9)ccc8[nH]7)c64)NC5)cc3c2)CCCC1
InChIInChI=1S/C47H46Cl2N6O5/c48-33-9-7-29(37-19-27-17-25(5-11-35(27)54-37)44(57)59-23-46(50)13-1-2-14-46)39-31(33)21-52-41(39)43(56)42-40-30(8-10-34(49)32(40)22-53-42)38-20-28-18-26(6-12-36(28)55-38)45(58)60-24-47(51)15-3-4-16-47/h5-12,17-20,41-42,52-55H,1-4,13-16,21-24,50-51H2
InChIKeyKZPYXASVUZSBHP-UHFFFAOYSA-N
XLogP8.70
TPSA177.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.83
LogP ≤ 58.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate?
The IUPAC name of (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate (CID 174537458) is (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate.
What is the SMILES notation for (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate?
The canonical SMILES for (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate is NC1(COC(=O)c2ccc3[nH]c(-c4ccc(Cl)c5c4C(C(=O)C4NCc6c(Cl)ccc(-c7cc8cc(C(=O)OCC9(N)CCCC9)ccc8[nH]7)c64)NC5)cc3c2)CCCC1.
What is the InChIKey of (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate?
The InChIKey is KZPYXASVUZSBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46Cl2N6O5/c48-33-9-7-29(37-19-27-17-25(5-11-35(27)54-37)44(57)59-23-46(50)13-1-2-14-46)39-31(33)21-52-41(39)43(56)42-40-30(8-10-34(49)32(40)22-53-42)38-20-28-18-26(6-12-36(28)55-38)45(58)60-24-47(51)15-3-4-16-47/h5-12,17-20,41-42,52-55H,1-4,13-16,21-24,50-51H2.
What are the key properties of (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate?
(1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate has a molecular weight of 845.83 g/mol, XLogP of 8.70, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopentyl)methyl 2-[3-[7-[5-[(1-aminocyclopentyl)methoxycarbonyl]-1H-indol-2-yl]-4-chloro-2,3-dihydro-1H-isoindole-1-carbonyl]-7-chloro-2,3-dihydro-1H-isoindol-4-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 174537458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).