N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide

C40H38Cl2N6O4 — CID 118327560

About N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide

N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide (PubChem CID 118327560) has the molecular formula C40H38Cl2N6O4 and a molecular weight of 737.69 g/mol. Its IUPAC name is N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide
• PubChem CID: 118327560
• Molecular Formula: C40H38Cl2N6O4
• Molecular Weight: 737.69 g/mol
• Exact Mass: 736.23
• IUPAC Name: N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide
• SMILES: CCC(=O)N[C@H]1Cc2ccc(C)c(c2)[C@@]2(c3ccccc3NC2C)c2oc(nc2-c2nc(Cl)c(-c3c(Cl)[nH]c4ccccc34)o2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C40H38Cl2N6O4/c1-6-29(49)44-28-18-22-16-15-20(4)25(17-22)40(21(5)43-27-14-10-8-12-24(27)40)34-32(47-38(52-34)31(19(2)3)46-37(28)50)39-48-36(42)33(51-39)30-23-11-7-9-13-26(23)45-35(30)41/h7-17,19,21,28,31,43,45H,6,18H2,1-5H3,(H,44,49)(H,46,50)/t21?,28-,31-,40+/m0/s1
• InChIKey: JEVUUZQCKOFKHW-NCKYQVQASA-N
• XLogP: 8.51
• TPSA: 138.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.69
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide?

The IUPAC name of N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide (CID 118327560) is N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide.

What is the SMILES notation for N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide?

The canonical SMILES for N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide is CCC(=O)N[C@H]1Cc2ccc(C)c(c2)[C@@]2(c3ccccc3NC2C)c2oc(nc2-c2nc(Cl)c(-c3c(Cl)[nH]c4ccccc34)o2)[C@H](C(C)C)NC1=O.

What is the InChIKey of N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide?

The InChIKey is JEVUUZQCKOFKHW-NCKYQVQASA-N. The full InChI is InChI=1S/C40H38Cl2N6O4/c1-6-29(49)44-28-18-22-16-15-20(4)25(17-22)40(21(5)43-27-14-10-8-12-24(27)40)34-32(47-38(52-34)31(19(2)3)46-37(28)50)39-48-36(42)33(51-39)30-23-11-7-9-13-26(23)45-35(30)41/h7-17,19,21,28,31,43,45H,6,18H2,1-5H3,(H,44,49)(H,46,50)/t21?,28-,31-,40+/m0/s1.

What are the key properties of N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide?

N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide has a molecular weight of 737.69 g/mol, XLogP of 8.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,7'S,10'S)-4'-[4-chloro-5-(2-chloro-1H-indol-3-yl)-1,3-oxazol-2-yl]-2,15'-dimethyl-9'-oxo-7'-propan-2-ylspiro[1,2-dihydroindole-3,2'-17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene]-10'-yl]propanamide is sourced from PubChem (CID 118327560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).